Epilubiminoic acid

Details

• Internal ID: 46845f1a-df95-4d21-826c-336e91d8ff71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carboxylic acid
• SMILES (Canonical): CC1CC(CC(C12CCC(C2)C(=C)C)C(=O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](C[C@H]([C@]12CC[C@H](C2)C(=C)C)C(=O)O)O
• InChI: InChI=1S/C15H24O3/c1-9(2)11-4-5-15(8-11)10(3)6-12(16)7-13(15)14(17)18/h10-13,16H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12+,13+,15+/m1/s1
• InChI Key: ZDSBXWPCFJLXFM-BIGJJFBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 349106-27-0
• Spiro(4.5)decane-6-carboxylic acid, 8-hydroxy-10-methyl-2-(1- methylethenyl)-, (2R,5S,6R,8S,10R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7421	74.21%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.8493	84.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5819	58.19%
BSEP inhibitior	-	0.8206	82.06%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.7792	77.92%
CYP3A4 substrate	+	0.5656	56.56%
CYP2C9 substrate	-	0.6145	61.45%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.8962	89.62%
CYP2C19 inhibition	-	0.9041	90.41%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.8753	87.53%
CYP2C8 inhibition	-	0.8956	89.56%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5388	53.88%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8160	81.60%
Skin irritation	+	0.5884	58.84%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7954	79.54%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5927	59.27%
skin sensitisation	+	0.5530	55.30%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7390	73.90%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5322	53.22%
Acute Oral Toxicity (c)	III	0.6491	64.91%
Estrogen receptor binding	-	0.5423	54.23%
Androgen receptor binding	-	0.5504	55.04%
Thyroid receptor binding	-	0.6214	62.14%
Glucocorticoid receptor binding	-	0.5155	51.55%
Aromatase binding	-	0.7275	72.75%
PPAR gamma	-	0.7447	74.47%
Honey bee toxicity	-	0.7910	79.10%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9886	98.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.03%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.76%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	90.70%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.82%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.84%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.23%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.59%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	80.49%	98.10%

Plants that contains it

• Solanum aethiopicum

Cross-Links

• PubChem: 101121340
• LOTUS: LTS0053360
• wikiData: Q105372660